2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

C22H16BrFN2O2S — CID 3521435

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCOc2cccc(Br)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H16BrFN2O2S/c23-15-4-3-5-18(14-15)28-12-13-29-22-25-20-7-2-1-6-19(20)21(27)26(22)17-10-8-16(24)9-11-17/h1-11,14H,12-13H2
InChIKeyVHUJSSOKVUVXKF-UHFFFAOYSA-N
MW471.35 g/mol
LogP5.46
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 3521435) has the molecular formula C22H16BrFN2O2S and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID3521435
Molecular FormulaC22H16BrFN2O2S
Molecular Weight471.35 g/mol
Exact Mass470.01
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCOc2cccc(Br)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H16BrFN2O2S/c23-15-4-3-5-18(14-15)28-12-13-29-22-25-20-7-2-1-6-19(20)21(27)26(22)17-10-8-16(24)9-11-17/h1-11,14H,12-13H2
InChIKeyVHUJSSOKVUVXKF-UHFFFAOYSA-N
XLogP5.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3880310
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
3-(2,4-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 7843936
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 16532214
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (CID 3521435) is 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(SCCOc2cccc(Br)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is VHUJSSOKVUVXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O2S/c23-15-4-3-5-18(14-15)28-12-13-29-22-25-20-7-2-1-6-19(20)21(27)26(22)17-10-8-16(24)9-11-17/h1-11,14H,12-13H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 471.35 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 3521435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).